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Semi-microscopic Theory for the Current Rectification Phenomenon in Nanogap Molecular Devices.
J Phys Chem A
April 2023
Complex Systems Group, Department of Chemistry, University of Delhi, Delhi 110007, India.
A semi-microscopic theory is developed for heterogeneous electron transfer (HET) kinetics based on the energy level alignment approach at self-assembled monolayer (SAM) covered metal electrodes. Theory provides the electronic and molecular property-dependent equations for the HET rate constant () and the transfer coefficient (α) for potential. is formulated using the activation free energy as a product of the SAM covered metal work function (WF) and fractional electronic charge exchanged at the transition state (attained through the alignment of the frontier molecular orbital (FMO) energy level of the electroactive group with the WF of metal).
View Article and Find Full Text PDFFirst X-ray Spectroscopic Observations of Atmospheric Titanium Species: Size Dependence and the Emission Source.
Environ Sci Technol
August 2021
Center for Global Environmental Research, National Institute for Environmental Studies, 16-2 Onogawa, Tsukuba, Ibaraki 305-8506, Japan.
Titanium dioxide (TiO) in mineral dust is considered as one of the driving forces of photocatalytic reaction at the aerosol surface in the atmosphere. As a precursor of mineral dust, soil contains ilmenite (FeTiO) and titanite (CaSiTiO), which have lower photochemical reactivities than TiO. However, Ti species other than TiO in aerosol particles are not well recognized due to the lack of observation in ambient samples.
View Article and Find Full Text PDFExcitation functions of the Zn(p,xn)Ga reactions.
Appl Radiat Isot
February 2020
Bhabha Atomic Research Centre, Mumbai, 400085, India.
The excitation functions for Zn(p,n)Ga and Zn(p,2n)Ga have been calculated for incident proton energies from threshold values to 30 MeV using the statistical model code TALYS-1.6. The (p,n) and (p,2n) cross sections have been calculated using both phenomenological Koning and Delaroche (KD) and semimicroscopic Jeukenne-Lejeune-Mahaux-Bruyeres (JLMB) optical model potentials.
View Article and Find Full Text PDFStatistical mechanics of DNA rupture: theory and simulations.
J Chem Phys
October 2013
Department of Physics, Banaras Hindu University, Varanasi 221005, India.
We study the effects of the shear force on the rupture mechanism on a double stranded DNA. Motivated by recent experiments, we perform the atomistic simulations with explicit solvent to obtain the distributions of extension in hydrogen and covalent bonds below the rupture force. We obtain a significant difference between the atomistic simulations and the existing results in the literature based on the coarse-grained models (theory and simulations).
View Article and Find Full Text PDFCompetition between local disordering and global ordering fields in nematic liquid crystals.
Beilstein J Org Chem
January 2010
Regional Development Agency Mura Ltd, Lendavska 5a, 9000 Murska Sobota, Slovenia, Laboratory of Physics of Complex Systems, Faculty of Natural Sciences and Mathematics, University of Maribor, Koroška 160, 2000 Maribor, Slovenia.
We study the influence of external electric or magnetic field B on orientational ordering of nematic liquid crystals or of other rod-like objects (e.g. nanotubes immersed in a liquid) in the presence of random anisotropy field type of disorder.
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